N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride

C19H23Cl2FN4O — CID 119525306

IUPACN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride
SMILESCC(C)c1ccc(C(N)CNC(=O)c2cc(F)cc3[nH]cnc23)cc1.Cl.Cl
InChIInChI=1S/C19H21FN4O.2ClH/c1-11(2)12-3-5-13(6-4-12)16(21)9-22-19(25)15-7-14(20)8-17-18(15)24-10-23-17;;/h3-8,10-11,16H,9,21H2,1-2H3,(H,22,25)(H,23,24);2*1H
InChIKeyIBLQMUCVARSSBP-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.10
Rot. Bonds5

About N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride

N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride (PubChem CID 119525306) has the molecular formula C19H23Cl2FN4O and a molecular weight of 413.32 g/mol. Its IUPAC name is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride
PubChem CID119525306
Molecular FormulaC19H23Cl2FN4O
Molecular Weight413.32 g/mol
Exact Mass412.12
IUPAC NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride
SMILESCC(C)c1ccc(C(N)CNC(=O)c2cc(F)cc3[nH]cnc23)cc1.Cl.Cl
InChIInChI=1S/C19H21FN4O.2ClH/c1-11(2)12-3-5-13(6-4-12)16(21)9-22-19(25)15-7-14(20)8-17-18(15)24-10-23-17;;/h3-8,10-11,16H,9,21H2,1-2H3,(H,22,25)(H,23,24);2*1H
InChIKeyIBLQMUCVARSSBP-UHFFFAOYSA-N
XLogP4.10
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-N-[2-(methylamino)propyl]-1H-benzimidazole-4-carboxamide;dihydrochloride
CID 120829118
6-fluoro-N-(3-hydroxy-4-methylpentyl)-1H-benzimidazole-4-carboxamide
CID 111460992
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-bromo-4-fluorobenzamide;hydrochloride
CID 119526384
N-[(2R)-1-amino-1-oxopropan-2-yl]-6-fluoro-1H-benzimidazole-4-carboxamide
CID 94800244
N-(1-amino-4-methylpentan-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride
CID 119585412
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-fluoropyridine-4-carboxamide;dihydrochloride
CID 119525380
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride
CID 119525524
6-fluoro-N-[(2R,4S)-4-hydroxy-4-phenylbutan-2-yl]-1H-benzimidazole-4-carboxamide
CID 97228107
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-4-methylbenzamide
CID 119526803
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-3-methylbenzamide
CID 119527349
N-(1-aminohexan-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride
CID 119664829
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride
CID 119525872

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride (CID 119525306) is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride is CC(C)c1ccc(C(N)CNC(=O)c2cc(F)cc3[nH]cnc23)cc1.Cl.Cl.
What is the InChIKey of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride?
The InChIKey is IBLQMUCVARSSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O.2ClH/c1-11(2)12-3-5-13(6-4-12)16(21)9-22-19(25)15-7-14(20)8-17-18(15)24-10-23-17;;/h3-8,10-11,16H,9,21H2,1-2H3,(H,22,25)(H,23,24);2*1H.
What are the key properties of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride?
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride has a molecular weight of 413.32 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119525306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).